Decan-4-ol

HCID 16320CAS 2051-31-2

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Basic information

Standard SMILES: CCCCCCC(O)CCC
InChIKey: DTDMYWXTWWFLGJ-UHFFFAOYSA-N
Molecular formula: C10H22O
Average molar mass: 158.28 g/mol
Monoisotopic mass: 158.16706532

Overview

Decan-4-ol is a secondary alcohol that is decane substituted by a hydroxy group at position 4. It has a role as a mammalian metabolite. It is a decanol and a secondary alcohol.

Names & identifiers

Preferred name: Decan-4-ol
IUPAC: decan-4-ol
English name: 4-Decanol
Molecular formula: C10H22O
Molecular weight: 158.28

Names & synonyms

4-DECANOLDecan-4-ol2051-31-2EINECS 218-117-2AI3-19949DTXSID00870927NSC 2637RefChem:585354DTXCID60818608218-117-2Hexylpropylcarbinol4-Decyl Alcohol

Show more names

Decane-4-ol4-Decanol,99%4-Decanol >4-DECANOL, 97+%

(R)-4-DecanolMFCD000396271-Propylheptyl alcoholDecanol-4NSC-26374-hydroxydecane4-aDecanolNSC2637

Database identifiers

CAS: 2051-31-2
PubChem CID: 16320
DTXSID: DTXSID00870927
ChEBI: CHEBI:195602
UNII: 8EG28W5Z8K
EC Number: 218-117-2
Nikkaji: J80.381B

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 7
Heavy atoms: 11
Formal charge: 0
Complexity: 71.3

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: -11.4 °C · -11.4°C
Boiling point: 210 · 210-211 °C
Density: 0.82 · 0.82
refractive index: 1.431 · 1.431-1.433
Flash point: 82 °C · 82 °C
pka: 15.44 · 15.44±0.20(Predicted)
form: clear liquid
color: Colorless to Light yellow
BRN: 1735252 · 1735252
Henry's Law Constant: 3.8 · 3.8×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
InChI: InChI=1S/C10H22O/c1-3-5-6-7-9-10(11)8-4-2/h10-11H,3-9H2,1-2H3
InChIKey: DTDMYWXTWWFLGJ-UHFFFAOYSA-N
SMILES: CCCC(O)CCCCCC
LogP: 3.74 · 3.740 (est)
CAS DataBase Reference: 2051 · 2051-31-2(CAS DataBase Reference)
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 e-P280a-P370+P378a-P501a-P210-P280-P370+P378-P403+P235-P501 · P210e-P280a-P370+P378a-P501a-P210-P280-P370+P378-P403+P235-P501
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 24 · 24/25-37/39-36-26
RIDADR: 1993 · UN1993
HS Code: 2905.19 · 2905.19.9090
HazardClass: 3 · 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Not Classified

Hazard information

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Safety data

ridadr: UN1993
hs_code: 2905.19.9090
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS02
hazard_code: Xn,Xi
safety_code: 24/25-37/39-36-26
hazard_class: 3
Hazard statements: H227
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P210e-P280a-P370+P378a-P501a-P210-P280-P370+P378-P403+P235-P501

Chemistry & industry

Applications

Uses4-Decanol is an antimutagenic compound, that can be isolated from mustard leaves. 4-Decanol inhibits mutagenic activities of Aflatoxin B1 (HY-N6615) and MNNG (HY-128612) in Salmonella typhimurium TA100[1][2].